3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine

C12H12N4O2 — CID 55081029

IUPAC3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
SMILESCc1cc([N+](=O)[O-])cnc1Nc1cccc(N)c1
InChIInChI=1S/C12H12N4O2/c1-8-5-11(16(17)18)7-14-12(8)15-10-4-2-3-9(13)6-10/h2-7H,13H2,1H3,(H,14,15)
InChIKeyZLMPBXDIJUUXQZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.62
Rot. Bonds3

About 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine

3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine (PubChem CID 55081029) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
PubChem CID55081029
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
SMILESCc1cc([N+](=O)[O-])cnc1Nc1cccc(N)c1
InChIInChI=1S/C12H12N4O2/c1-8-5-11(16(17)18)7-14-12(8)15-10-4-2-3-9(13)6-10/h2-7H,13H2,1H3,(H,14,15)
InChIKeyZLMPBXDIJUUXQZ-UHFFFAOYSA-N
XLogP2.62
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
2-methyl-4-[(3-methyl-5-nitro-2-pyridinyl)amino]benzoic acid
CID 62476845
3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
N-(3-methyl-5-nitro-2-pyridinyl)-1H-indazol-5-amine
CID 133425970
N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine
CID 133428545
N-benzyl-3-methyl-5-nitropyridin-2-amine
CID 58926720
6-N-(3-aminophenyl)-3-nitropyridine-2,6-diamine
CID 79825461
N-(1,3-dimethylpyrazol-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 103894571
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
1-N-(3-methyl-5-nitro-2-pyridinyl)cyclopropane-1,2-diamine
CID 62475699

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine (CID 55081029) is 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine is Cc1cc([N+](=O)[O-])cnc1Nc1cccc(N)c1.
What is the InChIKey of 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
The InChIKey is ZLMPBXDIJUUXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-5-11(16(17)18)7-14-12(8)15-10-4-2-3-9(13)6-10/h2-7H,13H2,1H3,(H,14,15).
What are the key properties of 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine?
3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine has a molecular weight of 244.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 55081029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).